Large-scale simulation, molecular modelling

Computer simulations of confined polymers have been popular for several reasons. For one, they provide exact results for the given model. In addition, computer simulations provide molecular information that is not available from either theory or experiment. Finally, advances in computers and simulation algorithms have made reasonably large-scale simulations of polymers possible in the last decade. In this section I describe computer simulations of polymers at surfaces with an emphasis on the density profiles and conformational properties of polymers at single flat surfaces. 

The methods used for modeling pure granular flow are essentially borrowed from that of a molecular gas. Similarly, there are two main types of models the continuous (Eulerian) models (Dufty, 2000) and discrete particle (Lagrangian) models (Herrmann and Luding, 1998 Luding, 1998 Walton, 2004). The continuum models are developed for large-scale simulations, where the controlling equations resemble the Navier-Stokes equations for an ordinary gas flow. The discrete particle models (DPMs) are typically used in small-scale simulations or... 

While ab initio molecular dynamics simulations of condensed phase system hold great promise for accurate modeling of condensed phase processes, we anticipate that their use in large-scale simulations of reactions of energetic materials will not be feasible for several years. Therefore, until the computational limitations are eased, then molecular dynamics simulations of energetic materials in the condensed phase will be restricted to classical descriptions of reactions. 

The GBEMP model requires some additional infrastructure beyond that found in standard molecular dynamics codes. For example, because the CG particles are elliptical, they have a net orientation that must be tracked and integrated during the simulation this is most easily done using a rigid-body integrator. For this reason, we chose LAMMPS (Large-scale Atomic/Molecular... 

Bridgman flexible bellows with slide wire 369 Brillouin scattering 719-726 broken aspects, textures 439 bubble domains, ultrasonic fields 557 building blocks, synthesis 98 bulk fluids, molecular modelling 77 bulk SHG, optical properties 577 bulk systems, large-scale simulation 83 buoyancy method, density measurements 332 Burgers vectors, defects 425,447... 

Internal coordinate molecular modeling is an efficient instrument with specific advantages that make it an indispensable complement to other existing approaches. It is best suited for simulation and analysis of large-scale structural transformations in biomacro-mole-cules, and at present ICMD is generally considered the most powerful tool in conforma-... 

More realistic models were subsequently developed to incorporate many-body effects and realistic reaction mechanisms. Implementation of these in reduced dimensionality, small-scale simulations demonstrated the importance of the inclusion of these effects [161,162] however, the complexity of the functions and accompanying computational requirements prevent their use in large-scale molecular dynamics simulations in the condensed phase. 

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